Use of Raman and Raman optical activity to extract atomistic details of saccharides in aqueous solution
Fig 5
M16 free energy surface and sampled structures.
Left: Calculated free energy surface (FES) of M16 disaccharide in terms of the {ϕ1, ϕ2} dihedral angles. Middle: Calculated FES, together with 250 extracted structures from unbiased 500 ns MD simulations (MD). Right: Calculated FES, together with 250 extracted structures per each biased 200 ns MD simulation (biased MD; md1/md2/md3/md4/md5/md6; restrain {ϕ1, ϕ2} values in Table 4). White regions represents area with the free energy >40 kJ/mol.